Fernandez Katherina, Agosin Eduardo
Department of Chemical and Bioprocess Engineering, School of Engineering, Pontificia Universidad Católica de Chile, Av. Vicuña Mackenna 4860, Macul, Santiago, Chile.
J Agric Food Chem. 2007 Sep 5;55(18):7294-300. doi: 10.1021/jf071193d. Epub 2007 Aug 15.
Tannin content and composition are critical quality components of red wines. No spectroscopic method assessing these phenols in wine has been described so far. We report here a new method using Fourier transform mid-infrared (FT-MIR) spectroscopy and chemometric techniques for the quantitative analysis of red wine tannins. Calibration models were developed using protein precipitation and phloroglucinolysis as analytical reference methods. After spectra preprocessing, six different predictive partial least-squares (PLS) models were evaluated, including the use of interval selection procedures such as iPLS and CSMWPLS. PLS regression with full-range (650-4000 cm(-1)), second derivative of the spectra and phloroglucinolysis as the reference method gave the most accurate determination for tannin concentration (RMSEC = 2.6%, RMSEP = 9.4%, r = 0.995). The prediction of the mean degree of polymerization (mDP) of the tannins also gave a reasonable prediction (RMSEC = 6.7%, RMSEP = 10.3%, r = 0.958). These results represent the first step in the development of a spectroscopic methodology for the quantification of several phenolic compounds that are critical for wine quality.
单宁含量及组成是红葡萄酒的关键品质成分。目前尚未有评估葡萄酒中这些酚类物质的光谱方法被报道。我们在此报告一种利用傅里叶变换中红外(FT-MIR)光谱和化学计量技术对红葡萄酒中单宁进行定量分析的新方法。使用蛋白质沉淀法和间苯三酚解聚法作为分析参考方法建立校准模型。经过光谱预处理后,评估了六种不同的预测偏最小二乘法(PLS)模型,包括使用区间选择程序如iPLS和CSMWPLS。以全范围(650 - 4000 cm(-1))的光谱二阶导数和间苯三酚解聚法作为参考方法的PLS回归,对单宁浓度的测定最为准确(RMSEC = 2.6%,RMSEP = 9.4%,r = 0.995)。单宁平均聚合度(mDP)的预测也给出了合理的结果(RMSEC = 6.7%,RMSEP = 10.3%,r = 0.958)。这些结果代表了开发一种用于定量分析对葡萄酒品质至关重要的几种酚类化合物的光谱方法的第一步。